LAMMPS (18 Feb 2013)
# 3d metal shear simulation

units		metal
boundary	s s p

atom_style	atomic
lattice		fcc 3.52
Lattice spacing in x,y,z = 3.52 3.52 3.52
region		box block 0 16.0 0 10.0 0 2.828427
create_box	3 box
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
  1 by 1 by 1 MPI processor grid

lattice		fcc 3.52 orient	x 1 0 0 orient y 0 1 1 orient z 0 -1 1 		origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms	1 box
Created 1912 atoms

pair_style	eam
pair_coeff	* * Ni_u3.eam

neighbor	0.3 bin
neigh_modify	delay 5

region		lower block INF INF INF 0.9 INF INF
region		upper block INF INF 6.1 INF INF INF
group		lower region lower
264 atoms in group lower
group		upper region upper
264 atoms in group upper
group		boundary union lower upper
528 atoms in group boundary
group		mobile subtract all boundary
1384 atoms in group mobile

set		group lower type 2
  264 settings made for type
set		group upper type 3
  264 settings made for type

# void

#region		void cylinder z 8 5 2.5 INF INF
#delete_atoms	region void

# temp controllers

compute		new3d mobile temp
compute		new2d mobile temp/partial 0 1 1

# equilibrate

velocity	mobile create 300.0 5812775 temp new3d
fix		1 all nve
fix		2 boundary setforce 0.0 0.0 0.0

fix		3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify	3 temp new3d

thermo		25
thermo_modify	temp new3d
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)

timestep	0.001
run		100
Memory usage per processor = 2.38565 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0          300   -8317.4367            0   -8263.8067   -7100.7667     19547.02 
      25    220.34459   -8272.5701            0   -8233.1798    5168.6655     19547.02 
      50          300   -8237.7876            0   -8184.1576    13741.264    19686.493 
      75    292.67269   -8229.8093            0   -8177.4891    14319.387    19744.946 
     100          300   -8245.8191            0    -8192.189    9034.8776    19778.592 
Loop time of 0.242026 on 1 procs for 100 steps with 1912 atoms

Pair  time (%) = 0.226816 (93.7157)
Neigh time (%) = 0.00833321 (3.4431)
Comm  time (%) = 0.00187564 (0.774974)
Outpt time (%) = 5.81741e-05 (0.0240363)
Other time (%) = 0.00494266 (2.0422)

Nlocal:    1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2122 ave 2122 max 2122 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    45975 ave 45975 max 45975 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 45975
Ave neighs/atom = 24.0455
Neighbor list builds = 4
Dangerous builds = 0

# shear

velocity	upper set 1.0 0 0
velocity	mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes

unfix		3
fix		3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify	3 temp new2d

#dump		1 all atom 100 dump.shear

#dump		1 all image 100 image.*.jpg type type #		axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
#dump_modify	1 pad 4

thermo		100
thermo_modify	temp new2d
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)

reset_timestep	0
run		3000
Memory usage per processor = 2.38756 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0    298.53339   -8245.8191            0   -8210.2533    8056.2702     19786.12 
     100          300   -8260.7953            0   -8225.0549    3176.1215    19817.501 
     200    298.50746   -8257.8441            0   -8222.2815    1695.9804    19934.196 
     300    296.80999   -8250.2343            0   -8214.8739   -338.79329    20058.878 
     400    306.47135   -8245.2265            0   -8208.7151    9.7568356    20142.386 
     500    298.68843    -8240.244            0   -8204.6599    722.21355    20168.894 
     600    302.37622   -8230.4652            0   -8194.4417    4005.8413    20287.297 
     700          300   -8222.0223            0   -8186.2819    6766.8121    20413.543 
     800    303.21952    -8210.998            0    -8174.874    8149.6736    20518.069 
     900    297.74338   -8197.2403            0   -8161.7687    10760.713    20642.656 
    1000          300   -8180.7508            0   -8145.0104    14222.046    20768.465 
    1100    305.89822   -8166.6544            0   -8130.2113    18071.408    20883.281 
    1200    295.27459   -8152.0699            0   -8116.8924    21320.011     21009.09 
    1300          300    -8141.732            0   -8105.9916    22791.087    21123.905 
    1400          300   -8130.0647            0   -8094.3243    23517.708      21254.6 
    1500          300   -8125.4387            0   -8089.6983    21994.275     21364.53 
    1600          300   -8128.9533            0   -8093.2128    18321.801    21494.003 
    1700          300   -8151.4563            0   -8115.7159        11507    21608.819 
    1800          300   -8160.1502            0   -8124.4098    7544.7477    21732.185 
    1900    309.29943   -8153.7122            0   -8116.8639    8406.6165    21866.544 
    2000    307.15092    -8160.675            0   -8124.0826    5891.9485    21985.024 
    2100    308.54207   -8156.5601            0    -8119.802    4915.0348    22103.504 
    2200          300   -8157.4804            0     -8121.74     2411.006    22225.648 
    2300          300   -8162.7297            0   -8126.9893   -128.06955    22342.907 
    2400          300   -8166.1396            0   -8130.3991   -1504.3669    22467.494 
    2500          300    -8169.094            0   -8133.3536   -119.92093    22587.196 
    2600    304.76063   -8162.5898            0   -8126.2822    2245.7194    22722.776 
    2700    308.04872   -8167.1208            0   -8130.4215    77.123843    22842.478 
    2800          300   -8167.1381            0   -8131.3977   -2884.8582    22959.736 
    2900    308.65071   -8164.1796            0   -8127.4086   -7535.1379    23084.324 
    3000    302.42612   -8159.1684            0    -8123.139   -9971.2947    23197.918 
Loop time of 7.48144 on 1 procs for 3000 steps with 1912 atoms

Pair  time (%) = 6.8089 (91.0106)
Neigh time (%) = 0.462794 (6.1859)
Comm  time (%) = 0.0602837 (0.805777)
Outpt time (%) = 0.000479221 (0.00640547)
Other time (%) = 0.148982 (1.99135)

Nlocal:    1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2104 ave 2104 max 2104 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    44986 ave 44986 max 44986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 44986
Ave neighs/atom = 23.5282
Neighbor list builds = 221
Dangerous builds = 0
